1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile

C34H42F3N11O2 — CID 129269885

IUPAC1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile
SMILESCN(CC1(C#N)CC1)C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C34H42F3N11O2/c1-43(21-33(20-38)8-9-33)25-6-11-44(12-7-25)29(49)19-46-16-24(15-39-46)40-32-41-30-28(3-2-10-47(30)42-32)45-17-26-4-5-27(18-45)48(26)31(50)22-13-23(14-22)34(35,36)37/h2-3,10,15-16,22-23,25-27H,4-9,11-14,17-19,21H2,1H3,(H,40,42)
InChIKeyOHNAGGWGQUWCAV-UHFFFAOYSA-N
MW693.78 g/mol
LogP3.66
Rot. Bonds9

About 1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile

1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile (PubChem CID 129269885) has the molecular formula C34H42F3N11O2 and a molecular weight of 693.78 g/mol. Its IUPAC name is 1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile
PubChem CID129269885
Molecular FormulaC34H42F3N11O2
Molecular Weight693.78 g/mol
Exact Mass693.35
IUPAC Name1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile
SMILESCN(CC1(C#N)CC1)C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1
InChIInChI=1S/C34H42F3N11O2/c1-43(21-33(20-38)8-9-33)25-6-11-44(12-7-25)29(49)19-46-16-24(15-39-46)40-32-41-30-28(3-2-10-47(30)42-32)45-17-26-4-5-27(18-45)48(26)31(50)22-13-23(14-22)34(35,36)37/h2-3,10,15-16,22-23,25-27H,4-9,11-14,17-19,21H2,1H3,(H,40,42)
InChIKeyOHNAGGWGQUWCAV-UHFFFAOYSA-N
XLogP3.66
TPSA130.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.78
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile (CID 129269885) is 1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile is CN(CC1(C#N)CC1)C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)C5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1.
What is the InChIKey of 1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is OHNAGGWGQUWCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N11O2/c1-43(21-33(20-38)8-9-33)25-6-11-44(12-7-25)29(49)19-46-16-24(15-39-46)40-32-41-30-28(3-2-10-47(30)42-32)45-17-26-4-5-27(18-45)48(26)31(50)22-13-23(14-22)34(35,36)37/h2-3,10,15-16,22-23,25-27H,4-9,11-14,17-19,21H2,1H3,(H,40,42).
What are the key properties of 1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile?
1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 693.78 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[methyl-[1-[2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 129269885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).